(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

C23H17N3O6 — CID 50887478

IUPAC(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CC(C)O)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1
InChIInChI=1S/C23H17N3O6/c1-11(27)10-26-22(30)16(12(2)18(9-24)23(26)31)8-14-4-6-19(32-14)13-3-5-15-17(7-13)21(29)25-20(15)28/h3-8,11,27H,10H2,1-2H3,(H,25,28,29)/b16-8+
InChIKeyFRKSPBXZNZZAAY-LZYBPNLTSA-N
MW431.40 g/mol
LogP1.80
Rot. Bonds4

About (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 50887478) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID50887478
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CC(C)O)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1
InChIInChI=1S/C23H17N3O6/c1-11(27)10-26-22(30)16(12(2)18(9-24)23(26)31)8-14-4-6-19(32-14)13-3-5-15-17(7-13)21(29)25-20(15)28/h3-8,11,27H,10H2,1-2H3,(H,25,28,29)/b16-8+
InChIKeyFRKSPBXZNZZAAY-LZYBPNLTSA-N
XLogP1.80
TPSA140.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50885519
(5E)-5-[[5-(4-chloro-3-methylphenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 143035032
(5E)-1-(2-hydroxypropyl)-4-methyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 50884298
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3677630
3-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50886628
ethyl 4-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 19110593
(5Z)-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]-1-propylpyridine-3-carbonitrile
CID 50885531
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 6017086
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 3390375
(5E)-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 6115571
(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-4-methyl-1-(2-methylpropyl)-2,6-dioxopyridine-3-carbonitrile
CID 50885414
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110032

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 50887478) is (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(CC(C)O)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1.
What is the InChIKey of (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is FRKSPBXZNZZAAY-LZYBPNLTSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-11(27)10-26-22(30)16(12(2)18(9-24)23(26)31)8-14-4-6-19(32-14)13-3-5-15-17(7-13)21(29)25-20(15)28/h3-8,11,27H,10H2,1-2H3,(H,25,28,29)/b16-8+.
What are the key properties of (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 431.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-1-(2-hydroxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 50887478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).